[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C16H15F4N3O2 — CID 50957248

IUPAC[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1
InChIInChI=1S/C16H15F4N3O2/c17-10-3-1-9(2-4-10)11-5-6-23(8-13(11)24)15(25)12-7-14(22-21-12)16(18,19)20/h1-4,7,11,13,24H,5-6,8H2,(H,21,22)/t11-,13+/m0/s1
InChIKeyPVFHWHZZKHQMEU-WCQYABFASA-N
MW357.31 g/mol
LogP2.56
Rot. Bonds2

About [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 50957248) has the molecular formula C16H15F4N3O2 and a molecular weight of 357.31 g/mol. Its IUPAC name is [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID50957248
Molecular FormulaC16H15F4N3O2
Molecular Weight357.31 g/mol
Exact Mass357.11
IUPAC Name[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1
InChIInChI=1S/C16H15F4N3O2/c17-10-3-1-9(2-4-10)11-5-6-23(8-13(11)24)15(25)12-7-14(22-21-12)16(18,19)20/h1-4,7,11,13,24H,5-6,8H2,(H,21,22)/t11-,13+/m0/s1
InChIKeyPVFHWHZZKHQMEU-WCQYABFASA-N
XLogP2.56
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 50957248) is [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is O=C(c1cc(C(F)(F)F)[nH]n1)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1.
What is the InChIKey of [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is PVFHWHZZKHQMEU-WCQYABFASA-N. The full InChI is InChI=1S/C16H15F4N3O2/c17-10-3-1-9(2-4-10)11-5-6-23(8-13(11)24)15(25)12-7-14(22-21-12)16(18,19)20/h1-4,7,11,13,24H,5-6,8H2,(H,21,22)/t11-,13+/m0/s1.
What are the key properties of [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 357.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 50957248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).